USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot -36:sc= 0.00156 USER MOD Single : A 16 SER OG : rot 150:sc= 0.196 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 1 K(o=1,f=-0.071) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00459 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 33 SER OG : rot 30:sc= 0.0684 USER MOD ----------------------------------------------------------------- ATOM 63 N CYS A 4 -9.511 5.764 -2.630 1.00 0.00 N ATOM 64 CA CYS A 4 -8.509 5.251 -3.571 1.00 0.00 C ATOM 65 C CYS A 4 -9.126 4.183 -4.500 1.00 0.00 C ATOM 66 O CYS A 4 -9.479 3.089 -4.054 1.00 0.00 O ATOM 67 CB CYS A 4 -7.328 4.692 -2.766 1.00 0.00 C ATOM 68 SG CYS A 4 -6.504 5.920 -1.707 1.00 0.00 S ATOM 0 HA CYS A 4 -8.152 6.056 -4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.683 3.871 -2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.596 4.275 -3.457 1.00 0.00 H new ATOM 73 N ALA A 5 -9.287 4.505 -5.786 1.00 0.00 N ATOM 74 CA ALA A 5 -9.897 3.650 -6.814 1.00 0.00 C ATOM 75 C ALA A 5 -8.971 2.497 -7.276 1.00 0.00 C ATOM 76 O ALA A 5 -8.477 2.478 -8.409 1.00 0.00 O ATOM 77 CB ALA A 5 -10.353 4.551 -7.974 1.00 0.00 C ATOM 0 H ALA A 5 -8.984 5.405 -6.157 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.761 3.139 -6.388 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.810 3.939 -8.752 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.080 5.275 -7.608 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.492 5.078 -8.386 1.00 0.00 H new ATOM 83 N CYS A 6 -8.719 1.528 -6.392 1.00 0.00 N ATOM 84 CA CYS A 6 -7.858 0.370 -6.651 1.00 0.00 C ATOM 85 C CYS A 6 -8.456 -0.625 -7.676 1.00 0.00 C ATOM 86 O CYS A 6 -9.684 -0.719 -7.799 1.00 0.00 O ATOM 87 CB CYS A 6 -7.583 -0.338 -5.312 1.00 0.00 C ATOM 88 SG CYS A 6 -6.835 0.701 -4.022 1.00 0.00 S ATOM 0 H CYS A 6 -9.118 1.527 -5.453 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.933 0.734 -7.099 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.523 -0.739 -4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.926 -1.187 -5.498 1.00 0.00 H new ATOM 93 N PRO A 7 -7.617 -1.417 -8.379 1.00 0.00 N ATOM 94 CA PRO A 7 -8.079 -2.498 -9.256 1.00 0.00 C ATOM 95 C PRO A 7 -8.704 -3.657 -8.457 1.00 0.00 C ATOM 96 O PRO A 7 -8.345 -3.909 -7.304 1.00 0.00 O ATOM 97 CB PRO A 7 -6.836 -2.928 -10.044 1.00 0.00 C ATOM 98 CG PRO A 7 -5.681 -2.613 -9.095 1.00 0.00 C ATOM 99 CD PRO A 7 -6.158 -1.349 -8.384 1.00 0.00 C ATOM 0 HA PRO A 7 -8.876 -2.170 -9.923 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.869 -3.988 -10.297 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.746 -2.379 -10.981 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.501 -3.428 -8.393 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.749 -2.446 -9.635 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.766 -1.301 -7.368 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.811 -0.455 -8.902 1.00 0.00 H new ATOM 107 N LYS A 8 -9.627 -4.391 -9.094 1.00 0.00 N ATOM 108 CA LYS A 8 -10.318 -5.577 -8.542 1.00 0.00 C ATOM 109 C LYS A 8 -9.399 -6.770 -8.235 1.00 0.00 C ATOM 110 O LYS A 8 -9.723 -7.602 -7.384 1.00 0.00 O ATOM 111 CB LYS A 8 -11.445 -6.020 -9.494 1.00 0.00 C ATOM 112 CG LYS A 8 -11.030 -6.129 -10.975 1.00 0.00 C ATOM 113 CD LYS A 8 -12.003 -6.974 -11.810 1.00 0.00 C ATOM 114 CE LYS A 8 -11.792 -8.472 -11.549 1.00 0.00 C ATOM 115 NZ LYS A 8 -12.639 -9.310 -12.438 1.00 0.00 N ATOM 0 H LYS A 8 -9.928 -4.171 -10.044 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.723 -5.259 -7.581 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.822 -6.988 -9.164 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.270 -5.312 -9.413 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.966 -5.129 -11.403 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.033 -6.566 -11.036 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.030 -6.700 -11.567 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.858 -6.762 -12.869 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.743 -8.724 -11.703 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.024 -8.696 -10.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.469 -10.315 -12.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.641 -9.087 -12.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.400 -9.114 -13.431 1.00 0.00 H new ATOM 129 N ILE A 9 -8.273 -6.854 -8.940 1.00 0.00 N ATOM 130 CA ILE A 9 -7.204 -7.851 -8.773 1.00 0.00 C ATOM 131 C ILE A 9 -6.621 -7.848 -7.352 1.00 0.00 C ATOM 132 O ILE A 9 -6.694 -6.858 -6.623 1.00 0.00 O ATOM 133 CB ILE A 9 -6.133 -7.614 -9.871 1.00 0.00 C ATOM 134 CG1 ILE A 9 -5.352 -8.908 -10.192 1.00 0.00 C ATOM 135 CG2 ILE A 9 -5.178 -6.463 -9.506 1.00 0.00 C ATOM 136 CD1 ILE A 9 -4.473 -8.804 -11.446 1.00 0.00 C ATOM 0 H ILE A 9 -8.065 -6.192 -9.688 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.617 -8.852 -8.898 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.667 -7.317 -10.774 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.723 -9.163 -9.339 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.060 -9.726 -10.323 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.445 -6.332 -10.302 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.748 -5.542 -9.383 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.664 -6.699 -8.574 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.956 -9.750 -11.607 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.098 -8.580 -12.311 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.740 -8.008 -11.312 1.00 0.00 H new ATOM 148 N LEU A 10 -6.001 -8.963 -6.979 1.00 0.00 N ATOM 149 CA LEU A 10 -5.401 -9.226 -5.676 1.00 0.00 C ATOM 150 C LEU A 10 -3.946 -9.675 -5.890 1.00 0.00 C ATOM 151 O LEU A 10 -3.693 -10.718 -6.499 1.00 0.00 O ATOM 152 CB LEU A 10 -6.301 -10.248 -4.952 1.00 0.00 C ATOM 153 CG LEU A 10 -5.660 -10.945 -3.745 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.193 -9.975 -2.657 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.651 -11.922 -3.114 1.00 0.00 C ATOM 0 H LEU A 10 -5.898 -9.753 -7.616 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.346 -8.346 -5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.206 -9.739 -4.619 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.609 -11.009 -5.669 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.783 -11.462 -4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.750 -10.537 -1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.451 -9.293 -3.072 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.045 -9.404 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.185 -12.411 -2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.537 -11.379 -2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.939 -12.674 -3.849 1.00 0.00 H new ATOM 167 N LYS A 11 -2.996 -8.861 -5.419 1.00 0.00 N ATOM 168 CA LYS A 11 -1.542 -9.043 -5.572 1.00 0.00 C ATOM 169 C LYS A 11 -0.858 -8.960 -4.194 1.00 0.00 C ATOM 170 O LYS A 11 -0.333 -7.901 -3.840 1.00 0.00 O ATOM 171 CB LYS A 11 -0.995 -8.018 -6.593 1.00 0.00 C ATOM 172 CG LYS A 11 -1.497 -8.226 -8.038 1.00 0.00 C ATOM 173 CD LYS A 11 -0.995 -9.511 -8.723 1.00 0.00 C ATOM 174 CE LYS A 11 0.514 -9.455 -9.010 1.00 0.00 C ATOM 175 NZ LYS A 11 1.025 -10.750 -9.530 1.00 0.00 N ATOM 0 H LYS A 11 -3.227 -8.017 -4.896 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.319 -10.033 -5.970 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.271 -7.015 -6.266 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.094 -8.066 -6.589 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.587 -8.239 -8.030 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.193 -7.369 -8.639 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.212 -10.370 -8.088 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.537 -9.660 -9.657 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.717 -8.667 -9.735 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.048 -9.194 -8.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.046 -10.673 -9.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.854 -11.498 -8.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.533 -10.987 -10.415 1.00 0.00 H new ATOM 189 N PRO A 12 -0.883 -10.050 -3.397 1.00 0.00 N ATOM 190 CA PRO A 12 -0.360 -10.084 -2.030 1.00 0.00 C ATOM 191 C PRO A 12 1.180 -10.068 -1.990 1.00 0.00 C ATOM 192 O PRO A 12 1.849 -11.102 -1.916 1.00 0.00 O ATOM 193 CB PRO A 12 -0.982 -11.325 -1.386 1.00 0.00 C ATOM 194 CG PRO A 12 -1.185 -12.275 -2.563 1.00 0.00 C ATOM 195 CD PRO A 12 -1.517 -11.327 -3.713 1.00 0.00 C ATOM 0 HA PRO A 12 -0.631 -9.189 -1.470 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.325 -11.757 -0.631 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.925 -11.091 -0.892 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.289 -12.861 -2.768 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.993 -12.982 -2.376 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.145 -11.720 -4.659 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.595 -11.209 -3.819 1.00 0.00 H new ATOM 203 N VAL A 13 1.744 -8.864 -2.060 1.00 0.00 N ATOM 204 CA VAL A 13 3.181 -8.557 -1.993 1.00 0.00 C ATOM 205 C VAL A 13 3.756 -8.698 -0.573 1.00 0.00 C ATOM 206 O VAL A 13 3.019 -8.702 0.412 1.00 0.00 O ATOM 207 CB VAL A 13 3.433 -7.130 -2.522 1.00 0.00 C ATOM 208 CG1 VAL A 13 3.225 -7.066 -4.039 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.563 -6.062 -1.840 1.00 0.00 C ATOM 0 H VAL A 13 1.180 -8.022 -2.172 1.00 0.00 H new ATOM 0 HA VAL A 13 3.695 -9.287 -2.618 1.00 0.00 H new ATOM 0 HB VAL A 13 4.471 -6.904 -2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.408 -6.050 -4.389 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.917 -7.749 -4.530 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.201 -7.353 -4.278 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.792 -5.083 -2.261 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.510 -6.290 -2.006 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.769 -6.054 -0.770 1.00 0.00 H new ATOM 219 N CYS A 14 5.088 -8.750 -0.456 1.00 0.00 N ATOM 220 CA CYS A 14 5.814 -8.765 0.826 1.00 0.00 C ATOM 221 C CYS A 14 5.962 -7.368 1.483 1.00 0.00 C ATOM 222 O CYS A 14 6.459 -7.252 2.608 1.00 0.00 O ATOM 223 CB CYS A 14 7.179 -9.431 0.583 1.00 0.00 C ATOM 224 SG CYS A 14 8.067 -9.974 2.069 1.00 0.00 S ATOM 0 H CYS A 14 5.707 -8.784 -1.266 1.00 0.00 H new ATOM 0 HA CYS A 14 5.229 -9.335 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.031 -10.295 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.813 -8.730 0.040 1.00 0.00 H new ATOM 0 HG CYS A 14 7.855 -9.130 3.034 1.00 0.00 H new ATOM 229 N GLY A 15 5.528 -6.306 0.793 1.00 0.00 N ATOM 230 CA GLY A 15 5.571 -4.914 1.260 1.00 0.00 C ATOM 231 C GLY A 15 6.981 -4.422 1.631 1.00 0.00 C ATOM 232 O GLY A 15 7.986 -4.936 1.133 1.00 0.00 O ATOM 0 H GLY A 15 5.123 -6.395 -0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.165 -4.268 0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.922 -4.813 2.130 1.00 0.00 H new ATOM 236 N SER A 16 7.043 -3.414 2.510 1.00 0.00 N ATOM 237 CA SER A 16 8.287 -2.872 3.087 1.00 0.00 C ATOM 238 C SER A 16 8.354 -2.943 4.623 1.00 0.00 C ATOM 239 O SER A 16 9.451 -2.959 5.183 1.00 0.00 O ATOM 240 CB SER A 16 8.498 -1.434 2.599 1.00 0.00 C ATOM 241 OG SER A 16 8.868 -1.445 1.230 1.00 0.00 O ATOM 0 H SER A 16 6.208 -2.937 2.851 1.00 0.00 H new ATOM 0 HA SER A 16 9.096 -3.512 2.735 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.584 -0.856 2.734 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.273 -0.948 3.192 1.00 0.00 H new ATOM 0 HG SER A 16 8.549 -0.625 0.798 1.00 0.00 H new ATOM 247 N ASP A 17 7.216 -3.066 5.318 1.00 0.00 N ATOM 248 CA ASP A 17 7.153 -3.320 6.772 1.00 0.00 C ATOM 249 C ASP A 17 7.356 -4.808 7.137 1.00 0.00 C ATOM 250 O ASP A 17 7.579 -5.145 8.302 1.00 0.00 O ATOM 251 CB ASP A 17 5.799 -2.829 7.321 1.00 0.00 C ATOM 252 CG ASP A 17 5.730 -1.306 7.558 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.421 -0.522 6.865 1.00 0.00 O ATOM 254 OD2 ASP A 17 4.978 -0.882 8.471 1.00 0.00 O ATOM 0 H ASP A 17 6.296 -2.991 4.884 1.00 0.00 H new ATOM 0 HA ASP A 17 7.975 -2.769 7.229 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.012 -3.113 6.623 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.593 -3.342 8.260 1.00 0.00 H new ATOM 259 N GLY A 18 7.275 -5.705 6.149 1.00 0.00 N ATOM 260 CA GLY A 18 7.392 -7.166 6.274 1.00 0.00 C ATOM 261 C GLY A 18 6.042 -7.900 6.319 1.00 0.00 C ATOM 262 O GLY A 18 5.996 -9.117 6.122 1.00 0.00 O ATOM 0 H GLY A 18 7.117 -5.417 5.184 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.973 -7.547 5.434 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.951 -7.399 7.180 1.00 0.00 H new ATOM 266 N ARG A 19 4.941 -7.169 6.550 1.00 0.00 N ATOM 267 CA ARG A 19 3.554 -7.641 6.389 1.00 0.00 C ATOM 268 C ARG A 19 3.113 -7.664 4.915 1.00 0.00 C ATOM 269 O ARG A 19 3.756 -7.065 4.052 1.00 0.00 O ATOM 270 CB ARG A 19 2.604 -6.782 7.248 1.00 0.00 C ATOM 271 CG ARG A 19 2.475 -5.317 6.792 1.00 0.00 C ATOM 272 CD ARG A 19 1.173 -4.670 7.284 1.00 0.00 C ATOM 273 NE ARG A 19 0.020 -5.104 6.470 1.00 0.00 N ATOM 274 CZ ARG A 19 -1.199 -4.600 6.456 1.00 0.00 C ATOM 275 NH1 ARG A 19 -1.565 -3.625 7.239 1.00 0.00 N ATOM 276 NH2 ARG A 19 -2.078 -5.089 5.632 1.00 0.00 N ATOM 0 H ARG A 19 4.992 -6.200 6.865 1.00 0.00 H new ATOM 0 HA ARG A 19 3.508 -8.673 6.738 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.615 -7.240 7.240 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.954 -6.798 8.280 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.326 -4.746 7.164 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.512 -5.272 5.704 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.004 -4.934 8.328 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.264 -3.585 7.241 1.00 0.00 H new ATOM 0 HE ARG A 19 0.187 -5.890 5.841 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.898 -3.221 7.896 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.519 -3.266 7.195 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.821 -5.853 5.007 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.024 -4.709 5.611 1.00 0.00 H new ATOM 290 N THR A 20 1.968 -8.286 4.642 1.00 0.00 N ATOM 291 CA THR A 20 1.332 -8.317 3.312 1.00 0.00 C ATOM 292 C THR A 20 0.273 -7.218 3.164 1.00 0.00 C ATOM 293 O THR A 20 -0.389 -6.844 4.138 1.00 0.00 O ATOM 294 CB THR A 20 0.740 -9.719 3.060 1.00 0.00 C ATOM 295 OG1 THR A 20 1.796 -10.655 2.993 1.00 0.00 O ATOM 296 CG2 THR A 20 -0.062 -9.874 1.767 1.00 0.00 C ATOM 0 H THR A 20 1.439 -8.796 5.350 1.00 0.00 H new ATOM 0 HA THR A 20 2.090 -8.115 2.555 1.00 0.00 H new ATOM 0 HB THR A 20 0.051 -9.884 3.888 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.430 -11.550 2.835 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.432 -10.896 1.689 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.905 -9.183 1.776 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.578 -9.654 0.913 1.00 0.00 H new ATOM 304 N TYR A 21 0.088 -6.723 1.937 1.00 0.00 N ATOM 305 CA TYR A 21 -0.951 -5.764 1.534 1.00 0.00 C ATOM 306 C TYR A 21 -1.663 -6.240 0.267 1.00 0.00 C ATOM 307 O TYR A 21 -1.081 -6.962 -0.544 1.00 0.00 O ATOM 308 CB TYR A 21 -0.335 -4.371 1.297 1.00 0.00 C ATOM 309 CG TYR A 21 0.478 -3.789 2.440 1.00 0.00 C ATOM 310 CD1 TYR A 21 1.845 -4.109 2.560 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.115 -2.896 3.356 1.00 0.00 C ATOM 312 CE1 TYR A 21 2.615 -3.545 3.594 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.655 -2.324 4.388 1.00 0.00 C ATOM 314 CZ TYR A 21 2.023 -2.651 4.509 1.00 0.00 C ATOM 315 OH TYR A 21 2.776 -2.133 5.514 1.00 0.00 O ATOM 0 H TYR A 21 0.688 -6.992 1.157 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.681 -5.696 2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.305 -4.426 0.416 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.141 -3.676 1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.303 -4.789 1.857 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.163 -2.650 3.266 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.661 -3.797 3.687 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.199 -1.637 5.085 1.00 0.00 H new ATOM 0 HH TYR A 21 2.225 -1.533 6.060 1.00 0.00 H new ATOM 325 N ALA A 22 -2.929 -5.843 0.103 1.00 0.00 N ATOM 326 CA ALA A 22 -3.791 -6.395 -0.941 1.00 0.00 C ATOM 327 C ALA A 22 -3.336 -6.022 -2.368 1.00 0.00 C ATOM 328 O ALA A 22 -3.367 -6.853 -3.278 1.00 0.00 O ATOM 329 CB ALA A 22 -5.237 -5.950 -0.686 1.00 0.00 C ATOM 0 H ALA A 22 -3.379 -5.137 0.685 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.722 -7.481 -0.888 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.885 -6.358 -1.461 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.563 -6.314 0.288 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.291 -4.861 -0.704 1.00 0.00 H new ATOM 335 N ASN A 23 -2.902 -4.767 -2.548 1.00 0.00 N ATOM 336 CA ASN A 23 -2.325 -4.216 -3.779 1.00 0.00 C ATOM 337 C ASN A 23 -1.212 -3.193 -3.458 1.00 0.00 C ATOM 338 O ASN A 23 -1.088 -2.717 -2.327 1.00 0.00 O ATOM 339 CB ASN A 23 -3.445 -3.529 -4.592 1.00 0.00 C ATOM 340 CG ASN A 23 -4.604 -4.439 -4.963 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.583 -4.563 -4.242 1.00 0.00 O ATOM 342 ND2 ASN A 23 -4.552 -5.069 -6.111 1.00 0.00 N ATOM 0 H ASN A 23 -2.947 -4.075 -1.800 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.883 -5.028 -4.357 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.830 -2.687 -4.016 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.014 -3.120 -5.506 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.329 -5.663 -6.403 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.735 -4.966 -6.713 1.00 0.00 H new ATOM 349 N SER A 24 -0.477 -2.753 -4.480 1.00 0.00 N ATOM 350 CA SER A 24 0.348 -1.531 -4.441 1.00 0.00 C ATOM 351 C SER A 24 -0.485 -0.263 -4.194 1.00 0.00 C ATOM 352 O SER A 24 -0.032 0.659 -3.515 1.00 0.00 O ATOM 353 CB SER A 24 1.117 -1.407 -5.764 1.00 0.00 C ATOM 354 OG SER A 24 0.211 -1.518 -6.853 1.00 0.00 O ATOM 0 H SER A 24 -0.433 -3.239 -5.376 1.00 0.00 H new ATOM 0 HA SER A 24 1.039 -1.620 -3.603 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.637 -0.450 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.877 -2.186 -5.829 1.00 0.00 H new ATOM 0 HG SER A 24 0.702 -1.437 -7.697 1.00 0.00 H new ATOM 360 N CYS A 25 -1.733 -0.242 -4.679 1.00 0.00 N ATOM 361 CA CYS A 25 -2.727 0.804 -4.434 1.00 0.00 C ATOM 362 C CYS A 25 -2.958 1.051 -2.937 1.00 0.00 C ATOM 363 O CYS A 25 -2.660 2.135 -2.438 1.00 0.00 O ATOM 364 CB CYS A 25 -4.036 0.422 -5.126 1.00 0.00 C ATOM 365 SG CYS A 25 -5.332 1.679 -4.988 1.00 0.00 S ATOM 0 H CYS A 25 -2.090 -0.986 -5.278 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.346 1.738 -4.847 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.837 0.234 -6.181 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.402 -0.512 -4.699 1.00 0.00 H new ATOM 370 N ILE A 26 -3.480 0.047 -2.218 1.00 0.00 N ATOM 371 CA ILE A 26 -3.789 0.173 -0.781 1.00 0.00 C ATOM 372 C ILE A 26 -2.549 0.539 0.050 1.00 0.00 C ATOM 373 O ILE A 26 -2.661 1.342 0.972 1.00 0.00 O ATOM 374 CB ILE A 26 -4.534 -1.065 -0.221 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.263 -0.679 1.087 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.609 -2.268 0.012 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.249 -1.739 1.599 1.00 0.00 C ATOM 0 H ILE A 26 -3.699 -0.869 -2.609 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.482 1.009 -0.688 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.258 -1.378 -0.973 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.519 -0.488 1.861 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.803 0.254 0.926 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.190 -3.103 0.404 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.146 -2.559 -0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.833 -1.997 0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.716 -1.388 2.519 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.018 -1.915 0.846 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.715 -2.668 1.795 1.00 0.00 H new ATOM 389 N ALA A 27 -1.362 0.032 -0.309 1.00 0.00 N ATOM 390 CA ALA A 27 -0.101 0.397 0.334 1.00 0.00 C ATOM 391 C ALA A 27 0.171 1.910 0.226 1.00 0.00 C ATOM 392 O ALA A 27 0.299 2.588 1.250 1.00 0.00 O ATOM 393 CB ALA A 27 1.029 -0.457 -0.259 1.00 0.00 C ATOM 0 H ALA A 27 -1.253 -0.649 -1.061 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.160 0.187 1.402 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.974 -0.191 0.215 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.819 -1.512 -0.082 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.098 -0.275 -1.332 1.00 0.00 H new ATOM 399 N ARG A 28 0.202 2.463 -0.998 1.00 0.00 N ATOM 400 CA ARG A 28 0.431 3.903 -1.243 1.00 0.00 C ATOM 401 C ARG A 28 -0.682 4.795 -0.684 1.00 0.00 C ATOM 402 O ARG A 28 -0.393 5.858 -0.137 1.00 0.00 O ATOM 403 CB ARG A 28 0.642 4.162 -2.742 1.00 0.00 C ATOM 404 CG ARG A 28 1.963 3.556 -3.248 1.00 0.00 C ATOM 405 CD ARG A 28 2.318 4.040 -4.659 1.00 0.00 C ATOM 406 NE ARG A 28 1.295 3.664 -5.656 1.00 0.00 N ATOM 407 CZ ARG A 28 1.117 4.201 -6.851 1.00 0.00 C ATOM 408 NH1 ARG A 28 1.890 5.144 -7.310 1.00 0.00 N ATOM 409 NH2 ARG A 28 0.146 3.797 -7.620 1.00 0.00 N ATOM 0 H ARG A 28 0.068 1.923 -1.853 1.00 0.00 H new ATOM 0 HA ARG A 28 1.337 4.175 -0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.190 3.739 -3.304 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.640 5.236 -2.929 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.768 3.819 -2.562 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.886 2.469 -3.247 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.432 5.124 -4.651 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.280 3.620 -4.953 1.00 0.00 H new ATOM 0 HE ARG A 28 0.659 2.911 -5.395 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.663 5.491 -6.742 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.722 5.535 -8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.484 3.061 -7.302 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.016 4.217 -8.540 1.00 0.00 H new ATOM 423 N CYS A 29 -1.934 4.344 -0.768 1.00 0.00 N ATOM 424 CA CYS A 29 -3.104 4.980 -0.158 1.00 0.00 C ATOM 425 C CYS A 29 -2.953 5.112 1.372 1.00 0.00 C ATOM 426 O CYS A 29 -3.234 6.168 1.944 1.00 0.00 O ATOM 427 CB CYS A 29 -4.341 4.140 -0.506 1.00 0.00 C ATOM 428 SG CYS A 29 -5.940 4.862 -0.060 1.00 0.00 S ATOM 0 H CYS A 29 -2.171 3.495 -1.281 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.207 5.991 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.337 3.950 -1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.250 3.173 -0.011 1.00 0.00 H new ATOM 433 N ASN A 30 -2.498 4.040 2.036 1.00 0.00 N ATOM 434 CA ASN A 30 -2.288 3.975 3.481 1.00 0.00 C ATOM 435 C ASN A 30 -1.074 4.811 3.948 1.00 0.00 C ATOM 436 O ASN A 30 -1.196 5.588 4.897 1.00 0.00 O ATOM 437 CB ASN A 30 -2.149 2.497 3.882 1.00 0.00 C ATOM 438 CG ASN A 30 -2.106 2.308 5.389 1.00 0.00 C ATOM 439 OD1 ASN A 30 -1.063 2.380 6.021 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.236 2.058 6.011 1.00 0.00 N ATOM 0 H ASN A 30 -2.260 3.169 1.563 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.149 4.417 3.982 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.985 1.932 3.471 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.240 2.087 3.441 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.243 1.924 7.022 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.106 1.998 5.483 1.00 0.00 H new ATOM 447 N GLY A 31 0.085 4.655 3.290 1.00 0.00 N ATOM 448 CA GLY A 31 1.327 5.379 3.608 1.00 0.00 C ATOM 449 C GLY A 31 2.643 4.600 3.426 1.00 0.00 C ATOM 450 O GLY A 31 3.634 4.941 4.075 1.00 0.00 O ATOM 0 H GLY A 31 0.188 4.010 2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.370 6.272 2.985 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.270 5.715 4.643 1.00 0.00 H new ATOM 454 N VAL A 32 2.680 3.556 2.588 1.00 0.00 N ATOM 455 CA VAL A 32 3.812 2.641 2.375 1.00 0.00 C ATOM 456 C VAL A 32 4.067 2.497 0.870 1.00 0.00 C ATOM 457 O VAL A 32 3.158 2.614 0.050 1.00 0.00 O ATOM 458 CB VAL A 32 3.524 1.262 3.015 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.751 0.338 3.026 1.00 0.00 C ATOM 460 CG2 VAL A 32 3.039 1.393 4.467 1.00 0.00 C ATOM 0 H VAL A 32 1.877 3.313 2.008 1.00 0.00 H new ATOM 0 HA VAL A 32 4.702 3.051 2.852 1.00 0.00 H new ATOM 0 HB VAL A 32 2.746 0.826 2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.486 -0.613 3.487 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.085 0.165 2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.554 0.806 3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.849 0.402 4.878 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.804 1.892 5.062 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.120 1.979 4.492 1.00 0.00 H new ATOM 470 N SER A 33 5.311 2.226 0.500 1.00 0.00 N ATOM 471 CA SER A 33 5.762 2.056 -0.889 1.00 0.00 C ATOM 472 C SER A 33 6.861 0.994 -1.013 1.00 0.00 C ATOM 473 O SER A 33 7.906 1.077 -0.366 1.00 0.00 O ATOM 474 CB SER A 33 6.211 3.403 -1.484 1.00 0.00 C ATOM 475 OG SER A 33 7.336 3.957 -0.818 1.00 0.00 O ATOM 0 H SER A 33 6.066 2.113 1.176 1.00 0.00 H new ATOM 0 HA SER A 33 4.912 1.695 -1.468 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.451 3.266 -2.538 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.383 4.110 -1.435 1.00 0.00 H new ATOM 0 HG SER A 33 7.888 3.235 -0.453 1.00 0.00 H new ATOM 481 N ILE A 34 6.643 -0.012 -1.872 1.00 0.00 N ATOM 482 CA ILE A 34 7.583 -1.135 -2.099 1.00 0.00 C ATOM 483 C ILE A 34 8.930 -0.657 -2.691 1.00 0.00 C ATOM 484 O ILE A 34 9.962 -1.318 -2.568 1.00 0.00 O ATOM 485 CB ILE A 34 6.953 -2.240 -2.992 1.00 0.00 C ATOM 486 CG1 ILE A 34 5.454 -2.523 -2.708 1.00 0.00 C ATOM 487 CG2 ILE A 34 7.763 -3.554 -2.883 1.00 0.00 C ATOM 488 CD1 ILE A 34 4.802 -3.413 -3.777 1.00 0.00 C ATOM 0 H ILE A 34 5.798 -0.075 -2.440 1.00 0.00 H new ATOM 0 HA ILE A 34 7.789 -1.568 -1.120 1.00 0.00 H new ATOM 0 HB ILE A 34 6.999 -1.847 -4.008 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.358 -3.003 -1.734 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.915 -1.577 -2.651 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.307 -4.316 -3.515 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.788 -3.378 -3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.765 -3.895 -1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.754 -3.576 -3.525 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.869 -2.923 -4.749 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.319 -4.372 -3.817 1.00 0.00 H new